2-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

C23H26N6O2 — CID 135910016

IUPAC2-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCc1cc(N2CCN(Cc3nc4c(oc5ccccc54)c(=O)[nH]3)CC2)nc(C(C)C)n1
InChIInChI=1S/C23H26N6O2/c1-14(2)22-24-15(3)12-19(27-22)29-10-8-28(9-11-29)13-18-25-20-16-6-4-5-7-17(16)31-21(20)23(30)26-18/h4-7,12,14H,8-11,13H2,1-3H3,(H,25,26,30)
InChIKeyRNXZVAPQXWGYFZ-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.21
Rot. Bonds4

About 2-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

2-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 135910016) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID135910016
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name2-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCc1cc(N2CCN(Cc3nc4c(oc5ccccc54)c(=O)[nH]3)CC2)nc(C(C)C)n1
InChIInChI=1S/C23H26N6O2/c1-14(2)22-24-15(3)12-19(27-22)29-10-8-28(9-11-29)13-18-25-20-16-6-4-5-7-17(16)31-21(20)23(30)26-18/h4-7,12,14H,8-11,13H2,1-3H3,(H,25,26,30)
InChIKeyRNXZVAPQXWGYFZ-UHFFFAOYSA-N
XLogP3.21
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 135910016) is 2-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is Cc1cc(N2CCN(Cc3nc4c(oc5ccccc54)c(=O)[nH]3)CC2)nc(C(C)C)n1.
What is the InChIKey of 2-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is RNXZVAPQXWGYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-14(2)22-24-15(3)12-19(27-22)29-10-8-28(9-11-29)13-18-25-20-16-6-4-5-7-17(16)31-21(20)23(30)26-18/h4-7,12,14H,8-11,13H2,1-3H3,(H,25,26,30).
What are the key properties of 2-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
2-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 418.50 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135910016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).